REMARK Name = BDB019514 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.739 2.738 -2.271 0.00 0.00 -0.222 N ATOM 2 C LIG 1 0.898 1.572 -1.554 0.00 0.00 +0.073 A ATOM 3 C LIG 1 -0.393 1.167 -1.165 0.00 0.00 +0.017 A ATOM 4 C LIG 1 -0.491 -0.001 -0.369 0.00 0.00 +0.047 A ATOM 5 C LIG 1 0.658 -0.744 -0.045 0.00 0.00 +0.022 A ATOM 6 C LIG 1 1.931 -0.347 -0.461 0.00 0.00 -0.014 A ATOM 7 C LIG 1 -1.325 2.095 -1.758 0.00 0.00 -0.023 A ATOM 8 C LIG 1 -2.813 2.053 -1.740 0.00 0.00 +0.046 C ATOM 9 C LIG 1 2.050 0.833 -1.213 0.00 0.00 +0.036 A ATOM 10 C LIG 1 -0.579 3.072 -2.389 0.00 0.00 +0.116 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 3.114 -1.152 -0.127 0.00 0.00 +0.000 A ATOM 12 C LIG 1 4.253 -0.601 0.451 0.00 0.00 +0.121 A ATOM 13 N LIG 1 5.377 -1.290 0.772 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 5.421 -2.615 0.510 0.00 0.00 +0.121 A ATOM 15 C LIG 1 4.312 -3.253 -0.044 0.00 0.00 +0.044 A ATOM 16 C LIG 1 3.164 -2.524 -0.367 0.00 0.00 +0.013 A BRANCH 14 17 ATOM 17 N LIG 1 6.566 -3.334 0.839 0.00 0.00 -0.313 N ATOM 18 C LIG 1 7.021 -4.383 -0.091 0.00 0.00 +0.122 C ATOM 19 C LIG 1 8.555 -4.358 -0.299 0.00 0.00 +0.103 C ATOM 20 N LIG 1 9.379 -4.333 0.924 0.00 0.00 -0.302 NA ATOM 21 C LIG 1 9.721 -5.678 1.379 0.00 0.00 +0.105 C ATOM 22 C LIG 1 8.719 -3.566 2.009 0.00 0.00 +0.103 C ATOM 23 C LIG 1 7.627 -2.583 1.529 0.00 0.00 +0.122 C ENDBRANCH 14 17 ENDBRANCH 6 11 BRANCH 4 24 ATOM 24 C LIG 1 -1.765 -0.505 0.178 0.00 0.00 +0.245 C ATOM 25 N LIG 1 -2.461 0.378 0.971 0.00 0.00 -0.307 N ATOM 26 H LIG 1 -2.131 1.327 1.083 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 -2.083 -1.671 -0.016 0.00 0.00 -0.270 OA BRANCH 25 28 ATOM 28 C LIG 1 -3.685 0.003 1.650 0.00 0.00 +0.149 C BRANCH 28 29 ATOM 29 C LIG 1 -4.895 0.557 0.950 0.00 0.00 +0.073 A ATOM 30 C LIG 1 -5.639 -0.227 0.072 0.00 0.00 +0.224 A ATOM 31 N LIG 1 -6.701 0.230 -0.629 0.00 0.00 -0.218 NA ATOM 32 C LIG 1 -7.047 1.525 -0.479 0.00 0.00 +0.046 A ATOM 33 C LIG 1 -8.196 2.026 -1.303 0.00 0.00 +0.066 C ATOM 34 C LIG 1 -6.368 2.388 0.372 0.00 0.00 +0.069 A ATOM 35 C LIG 1 -5.290 1.893 1.107 0.00 0.00 +0.138 A BRANCH 30 36 ATOM 36 O LIG 1 -5.284 -1.551 -0.040 0.00 0.00 -0.471 OA BRANCH 36 37 ATOM 37 C LIG 1 -5.803 -2.238 -1.177 0.00 0.00 +0.266 C BRANCH 37 38 ATOM 38 C LIG 1 -6.964 -3.116 -0.775 0.00 0.00 -0.010 A ATOM 39 C LIG 1 -8.273 -2.785 -1.150 0.00 0.00 +0.007 A ATOM 40 C LIG 1 -9.344 -3.597 -0.773 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -9.117 -4.742 -0.011 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -7.822 -5.072 0.382 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -6.749 -4.262 0.005 0.00 0.00 +0.007 A ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 30 36 BRANCH 35 44 ATOM 44 O LIG 1 -4.522 2.668 1.939 0.00 0.00 -0.434 OA BRANCH 44 45 ATOM 45 C LIG 1 -5.220 3.693 2.635 0.00 0.00 +0.541 C ATOM 46 F LIG 1 -5.359 4.762 1.812 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -4.425 4.093 3.659 0.00 0.00 -0.166 F ENDBRANCH 44 45 ENDBRANCH 35 44 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 4 24 BRANCH 1 48 ATOM 48 S LIG 1 2.014 3.750 -2.781 0.00 0.00 +0.061 S ATOM 49 O LIG 1 1.379 4.887 -3.421 0.00 0.00 -0.152 OA ATOM 50 O LIG 1 2.915 2.877 -3.508 0.00 0.00 -0.152 OA BRANCH 48 51 ATOM 51 C LIG 1 2.884 4.401 -1.317 0.00 0.00 +0.112 C ATOM 52 C LIG 1 4.260 3.833 -1.053 0.00 0.00 +0.034 C ATOM 53 C LIG 1 4.120 5.193 -1.689 0.00 0.00 +0.034 C BRANCH 51 54 ATOM 54 C LIG 1 1.931 4.856 -0.252 0.00 0.00 +0.058 C BRANCH 54 56 ATOM 55 C LIG 1 2.349 6.774 1.322 0.00 0.00 +0.004 C ATOM 56 C LIG 1 2.530 5.493 0.975 0.00 0.00 -0.032 C ENDBRANCH 54 56 ENDBRANCH 51 54 ENDBRANCH 48 51 ENDBRANCH 1 48 TORSDOF 14